種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1cc(c(F)cc1F)CC(N)CCn2nnc(c2)c3cccc(c3)C |
InChI | InChI | 1.03 | InChI=1S/C19H19F3N4/c1-12-3-2-4-13(7-12)19-11-26(25-24-19)6-5-15(23)8-14-9-17(21)18(22)10-16(14)20/h2-4,7,9-11,15H,5-6,8,23H2,1H3/t15-/m0/s1 |
InChIKey | InChI | 1.03 | BNUZDHPPDRXKCH-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1cccc(c1)c2cn(CC[C@H](N)Cc3cc(F)c(F)cc3F)nn2 |
SMILES | CACTVS | 3.370 | Cc1cccc(c1)c2cn(CC[CH](N)Cc3cc(F)c(F)cc3F)nn2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cccc(c1)c2cn(nn2)CC[C@@H](Cc3cc(c(cc3F)F)F)N |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cccc(c1)c2cn(nn2)CCC(Cc3cc(c(cc3F)F)F)N |